2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 335000
• 分子式: C21H25FN4O3
• 平均质量: 400.4466032
• 单一同位素质量: 400.1910689
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(ccc1)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C21H25FN4O3/c1-14-4-3-5-16(25-14)12-24-20(27)11-19-21(28)23-8-9-26(19)13-15-6-7-17(29-2)10-18(15)22/h3-7,10,19H,8-9,11-13H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: DXTYIMXCDFCJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.982352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38513196
• LogD (pH = 7.4): 0.681498
• Log P: 0.6861936
• 摩尔折射率: 105.888 cm^3
• 极化性: 40.94491 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.15
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6